Role of dispersion forces in the structure of graphene monolayers on Ru surfaces
- Stradi, D.
- Barja, S.
- Díaz, C.
- Garnica, M.
- Borca, B.
- Hinarejos, J. J.
- Sánchez-Portal, D.
- Alcamí, Manuel
- Arnau, A.
- Vázquez De Parga, A. L.
- Miranda, R.
- Martín, F.
DOIAbstract
Elaborate density functional theory (DFT) calculations that include the effect of van der Waals (vdW) interactions have been carried out for graphene epitaxially grown on Ru(0001). The calculations predict a reduction of structural corrugation in the observed moiré pattern of about 25% (∼0.4 Å) with respect to DFT calculations without vdW corrections. The simulated STM topographies are close to the experimental ones in a wide range of bias voltage around the Fermi levelWe thank Mare Nostrum BSC and CCC-UAM for computer time. Work supported by the MICINN projects FIS2010-15127, FIS2010-18847, CTQ2010-17006, FIS2010-19609-C02-00, ACI2008-0777, 2010C-07- 25200, and CSD2007-00010, the CAM program NANOBIOMAGNET S2009/MAT1726, and the Gobierno V...
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